< Back to small molecule database

BDBM50006859

E3L043444
Internal ID: BDB043444
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043444/BDB043444.sdf
Basic Properties
Compound ID
E3L043444
Internal ID
BDB043444
Molecular formula
C34H52N6O7S2
Molecular weight
720.959000
Exact mass
720.333890
XLogP
1.9796
TPSA
187.4200
HBA / HBD
10 / 5
Rotatable bonds
14
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
DFJFFIIAHYRMCJ-STVCLKQXSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
Aliases
BDBM50006859 (preferred) BDBM50006859 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50006859 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006859 Open - 10.1016/S0960-894X(01)80557-6; 10.1021/jm00092a006 PMID: 1635057
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043444/BDB043444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043444/BDB043444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043444/BDB043444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043444/BDB043444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043444/BDB043444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006859 IC50 2.7 nM Very high DOI: 10.1016/S0960-894X(01)80557-6 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006859 IC50 2.7 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1